4896-4051 Screening compound: 2-bromo-4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol

4896-4051 Screening compound: 2-bromo-4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol
4896-4051 Screening compound: 2-bromo-4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4051
2-bromo-4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4896-4051

Molecular Formula

C19H16Br2N4O3S (C19 H16 Br2 N4 O3 S)

Compound Name

2-bromo-4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenol

IUPAC name

2-bromo-4-[14-bromo-5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-6-methoxyphenol

SMILES

CCSc1nnc(-c(cc(cc2)Br)c2NC(c(cc2OC)cc(Br)c2O)O2)c2n1

InChI

InChI=1S/C19H16Br2N4O3S/c1-3-29-19-23-18-15(24-25-19)11-8-10(20)4-5-13(11)22-17(28-18)9-6-12(21)16(26)14(7-9)27-2/h4-8,17,22,26H,3H2,1-2H3/t17-/m0/s1

InChI Key

MUNGDTNRDBSRBL-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD02071173

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.24

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.875

Distribution Coefficient, logD

4.799

Water Solubility, LogSw

-4.52

Polar Surface Area

75.407

Acid Dissociation Constant (pKa)

8.12

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

4896-4051 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4051?
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What is the minimum amount of 4896-4051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4051
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4896-4051 available by request